RESP atomic charges based on the Connolly surface algorithm and the HF/6-31G* theory level for the 16 components of a force field topology database useful for modeling regular DNA. 52 structures, i. e. Dimethylphosphate (conformation gauche, gauche; 4 mol. orientations) and the 4 DNA nucleosides [Deoxyadenosine, Deoxycytidine, Deoxyguanosine and Deoxythymidine (conformations C2'endo and C3'endo; 6 mol. orientations for each conformation) are used in the charge derivation. Procedure automatically carried out using the R.E.D.-III program (mol. orientation controlled using the rigid-body re-orientation algorithm implemented in R.E.D.). Charges are similar that those calculated in the Cornell et al. AMBER force field (and/or its adaptations, see Cieplak et al. J. Comput. Chem. 1995, 16, 1357-1377) althought these new values present the advantage to be highly reproducible. Charge values to be compared with those reported in the projects F-46, F-47, F-48, F-49 and F50 and compatible with the project F-51 (RNA force field topology database). The difference between the projects F-45 and F-50 is that the phosphate group is located at the position O5' and O3', respectively.

A script to convert Tripos mol2 file(s) into LEaP OFF library(ies) (for AMBER)...A script to convert Tripos mol2 file(s) into RTF or PSF library(ies) (for CHARMM)...A file to provide new force field parameters compatible with the Tripos mol2 file(s)...A file (choice made by the author) to provide more information about the project...A file (choice made by the author) to provide more information about the project...